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Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases

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    0346283 - ÚOCHB 2011 RIV US eng J - Journal Article
    Vancoillie, S. - Chalupský, Jakub - Ryde, U. - Solomon, E. I. - Pierloot, K. - Neese, F. - Rulíšek, Lubomír
    Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
    Journal of Physical Chemistry B. Roč. 114, č. 22 (2010), s. 7692-7702. ISSN 1520-6106. E-ISSN 1520-5207
    R&D Projects: GA MŠMT LC512
    Institutional research plan: CEZ:AV0Z40550506
    Keywords : g tensors * trinuclear copper clusters * multireference calculations * multicopper oxidases
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 3.603, year: 2010

    A quantum chemical study of structural, electronic, and magnetic properties of intermediates in the reaction cycle of multicopper oxidases and of their inorganic models has been carried out. All these systems contain three copper(II) ions bridged by hydroxide or O 2- anions and their ground states are antiferromagnetically coupled doublets. We demonstrate that only multireference methods, such as CASSCF/CASPT2 or MRCI can yield qualitatively correct results (compared to the experimental values) and consider the accuracy of the calculated EPR g tensors as the current benchmark of quantum chemical methods. By decomposing the calculated g tensors into terms arising from interactions of the ground state with the various excited states, the origin of the zero-field splitting is explained.
    Permanent Link: http://hdl.handle.net/11104/0005967

     
     
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